ID: ALA2181475

Max Phase: Preclinical

Molecular Formula: C16H23ClN2O4

Molecular Weight: 306.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(C)C(=O)Oc1cccc2c1C(CCC(=O)OC)CN2.Cl

Standard InChI:  InChI=1S/C16H22N2O4.ClH/c1-4-18(2)16(20)22-13-7-5-6-12-15(13)11(10-17-12)8-9-14(19)21-3;/h5-7,11,17H,4,8-10H2,1-3H3;1H

Standard InChI Key:  RMEOAJCQENJBFD-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 306.36

Molecular Weight (Monoisotopic): 306.1580

AlogP: 2.60

#Rotatable Bonds: 5

Polar Surface Area: 67.87

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.38

CX LogP: 1.64

CX LogD: 1.64

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.85

Np Likeness Score: -0.08

References

1. Yanovsky I, Finkin-Groner E, Zaikin A, Lerman L, Shalom H, Zeeli S, Weill T, Ginsburg I, Nudelman A, Weinstock M..  (2012)  Carbamate derivatives of indolines as cholinesterase inhibitors and antioxidants for the treatment of Alzheimer's disease.,  55  (23): [PMID:23151013] [10.1021/jm301411g]

2. Furman S, Nissim-Bardugo E, Zeeli S, Weitman M, Nudelman A, Finkin-Groner E, Moradov D, Shifrin H, Schorer-Apelbaum D, Weinstock M..  (2014)  Synthesis and in vitro evaluation of anti-inflammatory activity of ester and amine derivatives of indoline in RAW 264.7 and peritoneal macrophages.,  24  (10): [PMID:24731278] [10.1016/j.bmcl.2014.03.081]

Source

Source(1):

• Scientific Literature